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Compound Detail

CHEMBL2283044

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CCCC(=O)OCCCCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2283044
Phase Preclinical
Structure Type MOL
InChI Key DLADMNJSOJSDAR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
6.57
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39NO5
MW 493.64
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.13 5.13 7320.0 1
NB-4
CHEMBL614188
 IC50 4.63 4.63 23210.0 1
K562
CHEMBL385
 IC50 4.03 4.03 92620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 7320.0 nM 5.13 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
NB-4 IC50 = 23210.0 nM 4.63 Cytotoxicity against Homo sapiens (human) NB4 cells assessed as growth inhibitio... -
K562 IC50 = 92620.0 nM 4.03 Cytotoxicity against Homo sapiens (human) K562 cells assessed as growth inhibiti... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0019-9 K562 1
- 10.1007/s00044-012-0019-9 NB-4 1
- 10.1007/s00044-012-0019-9 HL-60 1

Data from ChEMBL 36 via Core Engine